N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H25ClN4O5S2 — CID 44928122

About N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44928122) has the molecular formula C21H25ClN4O5S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44928122
• Molecular Formula: C21H25ClN4O5S2
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
• InChI: InChI=1S/C21H24N4O5S2.ClH/c1-4-23(5-2)11-12-24(20(26)15-7-6-8-17(13-15)32(3,29)30)21-22-18-10-9-16(25(27)28)14-19(18)31-21;/h6-10,13-14H,4-5,11-12H2,1-3H3;1H
• InChIKey: BYQVWCPBOMTGBI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 113.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44928122) is N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is BYQVWCPBOMTGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2.ClH/c1-4-23(5-2)11-12-24(20(26)15-7-6-8-17(13-15)32(3,29)30)21-22-18-10-9-16(25(27)28)14-19(18)31-21;/h6-10,13-14H,4-5,11-12H2,1-3H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44928122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).